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Compound Detail

CHEMBL4781807

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COc1ccc(NC(=S)N/N=C(\C)c2ccccc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781807
Phase Preclinical
Structure Type MOL
InChI Key AHOUMNYBSSYWRI-YBFXNURJSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
2.99
ALogP
4
HBA
3
HBD
71.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N4OS
MW 314.41
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.52

Activity Summary

IC50 14 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.37 5.365 4265.8 2
Unchecked
CHEMBL612545
 IC50 5.31 5.31 4870.0 2
MES-SA/Dx5
CHEMBL613827
 IC50 5.1 4.9833 7943.3 3
MES-SA
CHEMBL614343
 IC50 4.98 4.8933 10471.3 3
KB 3-1
CHEMBL614590
 IC50 4.69 4.69 20417.4 2
KB-V1
CHEMBL4296451
 IC50 4.65 4.65 22260.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 4265.8 nM 5.37 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
A2780 IC50 = 4350.0 nM 5.36 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
Unchecked IC50 = 4897.79 nM 5.31 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
Unchecked IC50 = 4870.0 nM 5.31 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
MES-SA/Dx5 IC50 = 7943.28 nM 5.1 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
MES-SA/Dx5 IC50 = 8020.0 nM 5.1 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
MES-SA IC50 = 10471.29 nM 4.98 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 10670.0 nM 4.97 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
MES-SA/Dx5 IC50 = 17660.0 nM 4.75 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
MES-SA IC50 = 18480.0 nM 4.73 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
KB 3-1 IC50 = 20417.38 nM 4.69 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB 3-1 IC50 = 20580.0 nM 4.69 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB-V1 IC50 = 22387.21 nM 4.65 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
KB-V1 IC50 = 22260.0 nM 4.65 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177

Literature References

PubMed DOI Target Context # Activities
27161177 10.1016/j.ejmech.2016.03.078 MES-SA 3
27161177 10.1016/j.ejmech.2016.03.078 MES-SA/Dx5 3
27161177 10.1016/j.ejmech.2016.03.078 KB 3-1 2
27161177 10.1016/j.ejmech.2016.03.078 KB-V1 2
27161177 10.1016/j.ejmech.2016.03.078 A2780 2
27161177 10.1016/j.ejmech.2016.03.078 Unchecked 2

Data from ChEMBL 36 via Core Engine